N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 580139
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2nc(c(c2C)CC)C)c(cc1)F)N
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H21FN4O3S/c1-4-13-10(2)20-21(11(13)3)8-7-19-16(22)14-9-12(25(18,23)24)5-6-15(14)17/h5-6,9H,4,7-8H2,1-3H3,(H,19,22)(H2,18,23,24)
• InChIKey: LXFPHVVRRVDDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.55153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3122296
• LogD (pH = 7.4): 1.3120615
• Log P: 1.3147974
• 摩尔折射率: 104.7832 cm^3
• 极化性: 35.436092 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6